PC-Compounds ::= { { id { id cid 54635156 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { f, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36 }, aid2 { 34, 12, 24, 17, 23, 19, 20, 30, 13, 14, 19, 15, 20, 21, 28, 30, 64, 30, 31, 65, 12, 13, 16, 37, 15, 38, 39, 40, 17, 18, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 25, 22, 52, 53, 54, 23, 26, 27, 55, 56, 57, 58, 59, 60, 28, 61, 29, 62, 29, 63, 32, 33, 34, 66, 35, 67, 36, 36, 68, 69 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 15, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 17, bottom 18, below 41, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -78871, 10, -4 }, { 50021, 10, -4 }, { 24464, 10, -4 }, { 46812, 10, -4 }, { 812, 10, -3 }, { -38093, 10, -4 }, { 51092, 10, -4 }, { 16189, 10, -4 }, { -30844, 10, -4 }, { -53442, 10, -4 }, { 43716, 10, -4 }, { 40531, 10, -4 }, { 55517, 10, -4 }, { 47718, 10, -4 }, { 26497, 10, -4 }, { 46906, 10, -4 }, { 33356, 10, -4 }, { 57977, 10, -4 }, { 50448, 10, -4 }, { 9021, 10, -4 }, { 1488, 10, -3 }, { 2831, 10, -4 }, { 10998, 10, -4 }, { 51063, 10, -4 }, { 54486, 10, -4 }, { -11067, 10, -4 }, { 4948, 10, -4 }, { -16959, 10, -4 }, { -8989, 10, -4 }, { -40589, 10, -4 }, { -6587, 10, -3 }, { -66251, 10, -4 }, { -77742, 10, -4 }, { -78504, 10, -4 }, { -89994, 10, -4 }, { -90376, 10, -4 }, { 34901, 10, -4 }, { 41309, 10, -4 }, { 61468, 10, -4 }, { 62475, 10, -4 }, { 48292, 10, -4 }, { 25717, 10, -4 }, { 24045, 10, -4 }, { 5611, 10, -3 }, { 38804, 10, -4 }, { 48263, 10, -4 }, { 31854, 10, -4 }, { 31425, 10, -4 }, { 57739, 10, -4 }, { 56061, 10, -4 }, { 68117, 10, -4 }, { 14872, 10, -4 }, { 5555, 10, -4 }, { 23331, 10, -4 }, { 58547, 10, -4 }, { 54549, 10, -4 }, { 41695, 10, -4 }, { 528, 10, -2 }, { 48403, 10, -4 }, { 65116, 10, -4 }, { -16584, 10, -4 }, { 10756, 10, -4 }, { -1352, 10, -3 }, { -34405, 10, -4 }, { -5399, 10, -3 }, { -57528, 10, -4 }, { -77586, 10, -4 }, { -99238, 10, -4 }, { -99913, 10, -4 } }, y { { 26627, 10, -4 }, { 32366, 10, -4 }, { -9707, 10, -4 }, { -31056, 10, -4 }, { 14651, 10, -4 }, { 5308, 10, -4 }, { -10184, 10, -4 }, { 18677, 10, -4 }, { -15746, 10, -4 }, { -11671, 10, -4 }, { 13735, 10, -4 }, { 21832, 10, -4 }, { 3884, 10, -4 }, { -14604, 10, -4 }, { 28216, 10, -4 }, { 23048, 10, -4 }, { -20072, 10, -4 }, { -24595, 10, -4 }, { -19315, 10, -4 }, { 11609, 10, -4 }, { 16333, 10, -4 }, { -1148, 10, -4 }, { -11982, 10, -4 }, { 3606, 10, -3 }, { -14235, 10, -4 }, { -2329, 10, -4 }, { -23999, 10, -4 }, { -14398, 10, -4 }, { -25164, 10, -4 }, { -6141, 10, -4 }, { -546, 10, -3 }, { 7783, 10, -4 }, { -12575, 10, -4 }, { 13909, 10, -4 }, { -6448, 10, -4 }, { 6793, 10, -4 }, { 7873, 10, -4 }, { 1495, 10, -3 }, { 6622, 10, -4 }, { 4385, 10, -4 }, { -5718, 10, -4 }, { 36956, 10, -4 }, { 31945, 10, -4 }, { 28729, 10, -4 }, { 30166, 10, -4 }, { 17311, 10, -4 }, { -28993, 10, -4 }, { -22627, 10, -4 }, { -34063, 10, -4 }, { -26803, 10, -4 }, { -20535, 10, -4 }, { 2596, 10, -3 }, { 11168, 10, -4 }, { 10332, 10, -4 }, { 44004, 10, -4 }, { 27609, 10, -4 }, { 39927, 10, -4 }, { -22095, 10, -4 }, { -563, 10, -3 }, { -11711, 10, -4 }, { 6408, 10, -4 }, { -32654, 10, -4 }, { -34623, 10, -4 }, { -24849, 10, -4 }, { -21325, 10, -4 }, { 13956, 10, -4 }, { -22899, 10, -4 }, { -11986, 10, -4 }, { 11566, 10, -4 } }, z { { -10993, 10, -4 }, { 5524, 10, -4 }, { 567, 10, -3 }, { -149, 10, -2 }, { -13603, 10, -4 }, { -1929, 10, -4 }, { -5319, 10, -4 }, { 8004, 10, -4 }, { 5358, 10, -4 }, { 2867, 10, -4 }, { -9154, 10, -4 }, { 3722, 10, -4 }, { -6948, 10, -4 }, { 8468, 10, -4 }, { 3808, 10, -4 }, { -20964, 10, -4 }, { 9729, 10, -4 }, { 13833, 10, -4 }, { -15964, 10, -4 }, { -1727, 10, -4 }, { 224, 10, -2 }, { 2387, 10, -4 }, { 6125, 10, -4 }, { 19178, 10, -4 }, { -2958, 10, -3 }, { 1947, 10, -4 }, { 9799, 10, -4 }, { 5623, 10, -4 }, { 9565, 10, -4 }, { 1705, 10, -4 }, { 192, 10, -4 }, { -4176, 10, -4 }, { 193, 10, -3 }, { -6808, 10, -4 }, { -699, 10, -4 }, { -507, 10, -3 }, { -11959, 10, -4 }, { 12207, 10, -4 }, { 1848, 10, -4 }, { -15366, 10, -4 }, { 14854, 10, -4 }, { 10335, 10, -4 }, { -6192, 10, -4 }, { -19246, 10, -4 }, { -2278, 10, -3 }, { -30185, 10, -4 }, { 3581, 10, -4 }, { 20223, 10, -4 }, { 8351, 10, -4 }, { 24387, 10, -4 }, { 13016, 10, -4 }, { 27595, 10, -4 }, { 24786, 10, -4 }, { 25867, 10, -4 }, { 19934, 10, -4 }, { 25203, 10, -4 }, { 23248, 10, -4 }, { -37011, 10, -4 }, { -32409, 10, -4 }, { -29709, 10, -4 }, { -1209, 10, -4 }, { 1283, 10, -3 }, { 12448, 10, -4 }, { 8169, 10, -4 }, { 6012, 10, -4 }, { -576, 10, -3 }, { 5331, 10, -4 }, { 656, 10, -4 }, { -7118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341AA9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1259099, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45722, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18264766743740279171", "10816530 90 18408324367324070806", "1200032 147 15647634362252300998", "13383668 40 18410001136422376720", "14117953 113 18272658914009106638", "14537116 161 18411985745296912463", "14725015 67 18335696093061391650", "15064986 266 18335421280444243595", "15183329 4 18130796672032977569", "21033648 29 18041275581812987787", "21792934 111 18187633696147114664", "3411729 13 18337948025981990560", "350125 39 18261107444630601413", "3633792 109 18342460343765146625", "4066623 53 17560801030768729641", "4073 2 17676491683625798443", "4093350 32 18060135461962307862", "44317340 157 18412823603364577431", "552612 73 17895746306252439333", "59682541 52 17989492926166828703", "6086070 43 17774725393603228251", "9831232 110 18343304721630902367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68432, 10, -2 }, { 241, 10, -1 }, { 372, 10, -2 }, { 174, 10, -2 }, { 6354, 10, -2 }, { 146, 10, -2 }, { 64, 10, -2 }, { 374, 10, -2 }, { 708, 10, -2 }, { -649, 10, -2 }, { -73, 10, -2 }, { -387, 10, -2 }, { 12, 10, -2 }, { 254, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 143154, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 39, 44, 65, 64, 61, 62, 81, 31, 73, 56, 19, 11, 75, 22, 21, 71, 67, 63, 43, 77, 37, 74, 24, 12, 79, 45, 13, 55, 25, 53, 80, 76, 14, 50, 36, 41, 46, 29, 47, 42, 70, 15, 69, 10, 72, 30, 54, 60, 7, 26, 59, 51, 20, 66, 8, 48, 40, 57, 3, 49, 16, 35, 4, 17, 34, 68, 18, 38, 33, 6, 32, 23, 28, 5, 58, 27, 2, 9, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.55", "12 0.28", "13 0.3", "14 0.3", "15 0.3", "17 0.28", "19 0.57", "2 -0.56", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.28", "25 0.06", "26 -0.15", "27 -0.15", "28 0.12", "29 -0.15", "3 -0.36", "30 0.69", "31 0.12", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 -0.15", "4 -0.57", "5 -0.57", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.37", "65 0.37", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 -0.66", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 22 23 26 27 28 29 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }